# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3a
_database_code_depnum_ccdc_archive 'CCDC 1054531'
_audit_update_record             
;
2015-06-25 deposited with the CCDC.
2015-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H78 N4 O2 Sc2 Si4'
_chemical_formula_weight         801.3

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.3570(7)
_cell_length_b                   11.8214(7)
_cell_length_c                   19.0167(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.5510(10)
_cell_angle_gamma                90.00
_cell_volume                     2447.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    6501
_cell_measurement_theta_min      2.2345
_cell_measurement_theta_max      26.0239

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9232
_exptl_absorpt_correction_T_max  0.9416
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13465
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         26.04
_reflns_number_total             4811
_reflns_number_gt                4261
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0550P)²+0.7450P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4811
_refine_ls_number_parameters     225
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.0997
_refine_ls_wR_factor_gt          0.0954
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.39277(3) 0.94570(2) 0.035748(15) 0.02481(10) Uani 1 1 d . . .
N1 N 0.14720(13) 1.06044(12) 0.08326(8) 0.0348(3) Uani 1 1 d . . .
N2 N 0.75268(12) 0.81133(12) -0.04665(7) 0.0307(3) Uani 1 1 d . . .
O1 O 0.56596(9) 0.91341(9) 0.02110(6) 0.0278(2) Uani 1 1 d . . .
Si1 Si 0.23264(5) 0.67561(4) -0.02276(3) 0.04124(15) Uani 1 1 d . . .
Si2 Si 0.50225(5) 0.98766(5) 0.23046(3) 0.04122(15) Uani 1 1 d . . .
C1 C 0.26118(16) 0.82591(14) -0.03744(10) 0.0355(4) Uani 1 1 d . . .
H1A H 0.1815 0.8621 -0.0469 0.043 Uiso 1 1 calc R . .
H1B H 0.2816 0.8279 -0.0836 0.043 Uiso 1 1 calc R . .
C2 C 0.44066(17) 0.88980(16) 0.15342(9) 0.0368(4) Uani 1 1 d . . .
H2A H 0.3669 0.8567 0.1607 0.044 Uiso 1 1 calc R . .
H2B H 0.4998 0.8289 0.1588 0.044 Uiso 1 1 calc R . .
C3 C 0.1271(2) 0.60204(19) -0.10447(14) 0.0623(6) Uani 1 1 d . . .
H3A H 0.0492 0.6400 -0.1185 0.093 Uiso 1 1 calc R . .
H3B H 0.1157 0.5250 -0.0920 0.093 Uiso 1 1 calc R . .
H3C H 0.1627 0.6037 -0.1446 0.093 Uiso 1 1 calc R . .
C4 C 0.1650(2) 0.65402(19) 0.05552(13) 0.0599(6) Uani 1 1 d . . .
H4A H 0.2229 0.6781 0.1004 0.090 Uiso 1 1 calc R . .
H4B H 0.1466 0.5753 0.0590 0.090 Uiso 1 1 calc R . .
H4C H 0.0910 0.6976 0.0472 0.090 Uiso 1 1 calc R . .
C5 C 0.3798(2) 0.59425(19) -0.00193(19) 0.0758(8) Uani 1 1 d . . .
H5A H 0.4185 0.6069 -0.0400 0.114 Uiso 1 1 calc R . .
H5B H 0.3630 0.5150 0.0008 0.114 Uiso 1 1 calc R . .
H5C H 0.4336 0.6191 0.0442 0.114 Uiso 1 1 calc R . .
C6 C 0.3767(3) 1.0576(3) 0.26075(15) 0.0829(9) Uani 1 1 d . . .
H6A H 0.3252 1.1004 0.2208 0.124 Uiso 1 1 calc R . .
H6B H 0.4121 1.1073 0.3012 0.124 Uiso 1 1 calc R . .
H6C H 0.3284 1.0009 0.2758 0.124 Uiso 1 1 calc R . .
C7 C 0.6097(3) 0.9156(2) 0.31110(14) 0.0821(9) Uani 1 1 d . . .
H7A H 0.5658 0.8591 0.3298 0.123 Uiso 1 1 calc R . .
H7B H 0.6435 0.9704 0.3487 0.123 Uiso 1 1 calc R . .
H7C H 0.6749 0.8805 0.2962 0.123 Uiso 1 1 calc R . .
C8 C 0.5938(2) 1.1047(2) 0.20469(14) 0.0647(6) Uani 1 1 d . . .
H8A H 0.6655 1.0737 0.1948 0.097 Uiso 1 1 calc R . .
H8B H 0.6182 1.1578 0.2444 0.097 Uiso 1 1 calc R . .
H8C H 0.5444 1.1426 0.1617 0.097 Uiso 1 1 calc R . .
C9 C 0.24468(15) 1.07483(14) 0.05630(9) 0.0313(4) Uani 1 1 d . . .
C10 C 0.09248(17) 1.16179(16) 0.09058(10) 0.0415(4) Uani 1 1 d . . .
H10 H 0.0248 1.1721 0.1082 0.050 Uiso 1 1 calc R . .
C11 C 0.84493(16) 0.75739(16) -0.06764(10) 0.0391(4) Uani 1 1 d . . .
H11 H 0.8605 0.6801 -0.0661 0.047 Uiso 1 1 calc R . .
C12 C 0.10496(19) 0.95123(17) 0.10216(12) 0.0478(5) Uani 1 1 d . . .
H12A H 0.1458 0.8917 0.0840 0.072 Uiso 1 1 calc R . .
H12B H 0.0179 0.9450 0.0804 0.072 Uiso 1 1 calc R . .
H12C H 0.1233 0.9451 0.1545 0.072 Uiso 1 1 calc R . .
C13 C 0.66301(15) 0.75277(14) -0.01763(9) 0.0323(4) Uani 1 1 d . . .
H13A H 0.6935 0.6776 -0.0019 0.039 Uiso 1 1 calc R . .
H13B H 0.5870 0.7444 -0.0566 0.039 Uiso 1 1 calc R . .
C14 C 0.63617(14) 0.81379(13) 0.04653(9) 0.0287(3) Uani 1 1 d . . .
H14 H 0.5844 0.7634 0.0659 0.034 Uiso 1 1 calc R . .
C15 C 0.74953(15) 0.84079(14) 0.10995(9) 0.0324(4) Uani 1 1 d . . .
H15A H 0.7978 0.8977 0.0939 0.039 Uiso 1 1 calc R . .
H15B H 0.7231 0.8730 0.1499 0.039 Uiso 1 1 calc R . .
C16 C 0.83109(16) 0.73865(15) 0.13868(9) 0.0380(4) Uani 1 1 d . . .
H16A H 0.7796 0.6758 0.1443 0.046 Uiso 1 1 calc R . .
H16B H 0.8725 0.7170 0.1026 0.046 Uiso 1 1 calc R . .
C17 C 0.92686(18) 0.75962(19) 0.21150(10) 0.0477(5) Uani 1 1 d . . .
H17A H 0.8856 0.7750 0.2487 0.057 Uiso 1 1 calc R . .
H17B H 0.9743 0.8262 0.2072 0.057 Uiso 1 1 calc R . .
C18 C 1.0139(2) 0.6602(2) 0.23622(12) 0.0669(7) Uani 1 1 d . . .
H18A H 0.9681 0.5951 0.2436 0.100 Uiso 1 1 calc R . .
H18B H 1.0742 0.6789 0.2814 0.100 Uiso 1 1 calc R . .
H18C H 1.0541 0.6437 0.1993 0.100 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 O1 2.0986(11) . ?
Sc1 O1 2.1097(11) 3_675 ?
Sc1 C1 2.2340(17) . ?
Sc1 C2 2.2464(17) . ?
Sc1 C9 2.3846(17) . ?
Sc1 Sc1 3.3638(6) 3_675 ?
N1 C9 1.357(2) . ?
N1 C10 1.375(2) . ?
N1 C12 1.458(2) . ?
N2 C9 1.360(2) 3_675 ?
N2 C11 1.379(2) . ?
N2 C13 1.463(2) . ?
O1 C14 1.4272(18) . ?
O1 Sc1 2.1097(11) 3_675 ?
Si1 C1 1.8416(17) . ?
Si1 C5 1.871(2) . ?
Si1 C4 1.877(2) . ?
Si1 C3 1.883(2) . ?
Si2 C2 1.8413(19) . ?
Si2 C7 1.871(2) . ?
Si2 C6 1.876(2) . ?
Si2 C8 1.878(2) . ?
C9 N2 1.360(2) 3_675 ?
C10 C11 1.336(3) 3_675 ?
C11 C10 1.336(3) 3_675 ?
C13 C14 1.521(2) . ?
C14 C15 1.526(2) . ?
C15 C16 1.525(2) . ?
C16 C17 1.518(3) . ?
C17 C18 1.521(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sc1 O1 73.87(5) . 3_675 ?
O1 Sc1 C1 106.74(6) . . ?
O1 Sc1 C1 112.83(5) 3_675 . ?
O1 Sc1 C2 96.24(6) . . ?
O1 Sc1 C2 135.77(6) 3_675 . ?
C1 Sc1 C2 111.30(7) . . ?
O1 Sc1 C9 150.42(5) . . ?
O1 Sc1 C9 81.29(5) 3_675 . ?
C1 Sc1 C9 97.47(6) . . ?
C2 Sc1 C9 90.40(6) . . ?
O1 Sc1 Sc1 37.05(3) . 3_675 ?
O1 Sc1 Sc1 36.82(3) 3_675 3_675 ?
C1 Sc1 Sc1 115.02(5) . 3_675 ?
C2 Sc1 Sc1 121.14(5) . 3_675 ?
C9 Sc1 Sc1 116.59(4) . 3_675 ?
C9 N1 C10 111.72(15) . . ?
C9 N1 C12 124.44(15) . . ?
C10 N1 C12 123.84(15) . . ?
C9 N2 C11 111.76(14) 3_675 . ?
C9 N2 C13 124.30(14) 3_675 . ?
C11 N2 C13 123.93(14) . . ?
C14 O1 Sc1 124.01(9) . . ?
C14 O1 Sc1 129.86(9) . 3_675 ?
Sc1 O1 Sc1 106.13(5) . 3_675 ?
C1 Si1 C5 110.06(10) . . ?
C1 Si1 C4 112.39(10) . . ?
C5 Si1 C4 107.76(13) . . ?
C1 Si1 C3 114.75(10) . . ?
C5 Si1 C3 104.93(12) . . ?
C4 Si1 C3 106.47(11) . . ?
C2 Si2 C7 112.18(11) . . ?
C2 Si2 C6 111.81(10) . . ?
C7 Si2 C6 108.94(15) . . ?
C2 Si2 C8 111.62(10) . . ?
C7 Si2 C8 105.60(13) . . ?
C6 Si2 C8 106.33(13) . . ?
Si1 C1 Sc1 129.23(9) . . ?
Si2 C2 Sc1 122.49(9) . . ?
N1 C9 N2 103.11(14) . 3_675 ?
N1 C9 Sc1 132.16(12) . . ?
N2 C9 Sc1 124.60(11) 3_675 . ?
C11 C10 N1 107.00(15) 3_675 . ?
C10 C11 N2 106.41(16) 3_675 . ?
N2 C13 C14 113.47(13) . . ?
O1 C14 C13 109.86(13) . . ?
O1 C14 C15 111.06(13) . . ?
C13 C14 C15 114.60(13) . . ?
C16 C15 C14 114.02(14) . . ?
C17 C16 C15 113.69(16) . . ?
C16 C17 C18 112.90(18) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.04
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.139
_refine_diff_density_rms         0.052
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4a
_database_code_depnum_ccdc_archive 'CCDC 1054532'
_audit_update_record             
;
2015-06-25 deposited with the CCDC.
2015-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H86 N4 O2 Si4 Y2'
_chemical_formula_weight         945.3

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   Cc

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   25.040(3)
_cell_length_b                   10.6891(10)
_cell_length_c                   20.951(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.216(2)
_cell_angle_gamma                90.00
_cell_volume                     5459.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2064
_cell_measurement_theta_min      2.2235
_cell_measurement_theta_max      19.8630

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2016
_exptl_absorpt_coefficient_mu    2.235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6635
_exptl_absorpt_correction_T_max  0.7304
_exptl_absorpt_process_details   ?
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14999
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.1292
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         26.05
_reflns_number_total             8697
_reflns_number_gt                5925
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0089P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.011(7)
_refine_ls_number_reflns         8697
_refine_ls_number_parameters     487
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1045
_refine_ls_wR_factor_gt          0.0926
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_restrained_S_all      0.945
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.30739(2) 0.31898(5) 0.27873(3) 0.02965(17) Uani 1 1 d . . .
Y2 Y 0.16475(2) 0.41791(5) 0.23708(3) 0.03022(17) Uani 1 1 d . . .
N1 N 0.1973(2) 0.7178(5) 0.1891(3) 0.0318(14) Uani 1 1 d . . .
N2 N 0.1101(2) 0.7075(6) 0.1627(3) 0.0416(16) Uani 1 1 d . . .
N3 N 0.2764(2) 0.0214(5) 0.3292(3) 0.0364(15) Uani 1 1 d . . .
N4 N 0.3638(3) 0.0320(6) 0.3568(3) 0.0380(16) Uani 1 1 d . . .
O1 O 0.24916(18) 0.4603(4) 0.2224(2) 0.0337(12) Uani 1 1 d . . .
O2 O 0.22312(17) 0.2773(4) 0.2946(2) 0.0306(11) Uani 1 1 d . . .
Si1 Si 0.32398(9) 0.1458(2) 0.13080(11) 0.0452(6) Uani 1 1 d . . .
Si2 Si 0.42806(10) 0.5248(2) 0.36001(12) 0.0413(6) Uani 1 1 d . . .
Si3 Si 0.04317(10) 0.2198(2) 0.15559(12) 0.0414(6) Uani 1 1 d . . .
Si4 Si 0.14860(8) 0.5907(2) 0.38340(10) 0.0447(5) Uani 1 1 d . . .
C1 C 0.2699(3) 0.5578(6) 0.1893(3) 0.0297(16) Uani 1 1 d . . .
H1 H 0.3100 0.5510 0.2006 0.036 Uiso 1 1 calc R . .
C2 C 0.2511(3) 0.5391(6) 0.1152(3) 0.0383(18) Uani 1 1 d . . .
H2A H 0.2113 0.5409 0.1033 0.046 Uiso 1 1 calc R . .
H2B H 0.2626 0.4567 0.1043 0.046 Uiso 1 1 calc R . .
C3 C 0.2731(3) 0.6370(7) 0.0737(3) 0.0414(19) Uani 1 1 d . . .
H3A H 0.2564 0.6220 0.0278 0.050 Uiso 1 1 calc R . .
H3B H 0.2615 0.7193 0.0847 0.050 Uiso 1 1 calc R . .
C4 C 0.3349(4) 0.6382(9) 0.0823(5) 0.074(3) Uani 1 1 d . . .
H4A H 0.3519 0.6625 0.1269 0.088 Uiso 1 1 calc R . .
H4B H 0.3473 0.5544 0.0754 0.088 Uiso 1 1 calc R . .
C5 C 0.3527(4) 0.7243(9) 0.0369(5) 0.074(3) Uani 1 1 d . . .
H5A H 0.3389 0.6959 -0.0073 0.111 Uiso 1 1 calc R . .
H5B H 0.3920 0.7267 0.0463 0.111 Uiso 1 1 calc R . .
H5C H 0.3387 0.8065 0.0418 0.111 Uiso 1 1 calc R . .
C6 C 0.2553(3) 0.6852(6) 0.2129(3) 0.0328(16) Uani 1 1 d . . .
H6A H 0.2642 0.6858 0.2605 0.039 Uiso 1 1 calc R . .
H6B H 0.2776 0.7486 0.1984 0.039 Uiso 1 1 calc R . .
C7 C 0.1551(3) 0.6395(6) 0.1905(3) 0.0341(17) Uani 1 1 d . . .
C8 C 0.1793(4) 0.8301(7) 0.1615(4) 0.049(2) Uani 1 1 d . . .
H8 H 0.2009 0.8977 0.1552 0.058 Uiso 1 1 calc R . .
C9 C 0.1250(4) 0.8237(7) 0.1456(5) 0.054(3) Uani 1 1 d . . .
H9 H 0.1012 0.8870 0.1263 0.064 Uiso 1 1 calc R . .
C10 C 0.0532(3) 0.6588(8) 0.1492(4) 0.045(2) Uani 1 1 d . . .
H10 H 0.0544 0.5757 0.1692 0.053 Uiso 1 1 calc R . .
C11 C 0.0179(4) 0.7386(9) 0.1796(5) 0.084(3) Uani 1 1 d . . .
H11A H 0.0335 0.7453 0.2258 0.126 Uiso 1 1 calc R . .
H11B H -0.0180 0.7021 0.1728 0.126 Uiso 1 1 calc R . .
H11C H 0.0152 0.8203 0.1602 0.126 Uiso 1 1 calc R . .
C12 C 0.0309(4) 0.6432(9) 0.0760(4) 0.067(3) Uani 1 1 d . . .
H12A H 0.0297 0.7232 0.0549 0.100 Uiso 1 1 calc R . .
H12B H -0.0054 0.6087 0.0680 0.100 Uiso 1 1 calc R . .
H12C H 0.0543 0.5878 0.0588 0.100 Uiso 1 1 calc R . .
C13 C 0.3530(3) 0.2613(7) 0.1929(4) 0.0420(19) Uani 1 1 d . . .
H13A H 0.3580 0.3376 0.1699 0.050 Uiso 1 1 calc R . .
H13B H 0.3894 0.2320 0.2143 0.050 Uiso 1 1 calc R . .
C14 C 0.3646(3) 0.4425(8) 0.3640(5) 0.042(2) Uani 1 1 d . . .
H14A H 0.3406 0.5058 0.3754 0.050 Uiso 1 1 calc R . .
H14B H 0.3743 0.3875 0.4017 0.050 Uiso 1 1 calc R . .
C15 C 0.2479(3) 0.1630(8) 0.1027(6) 0.090(4) Uani 1 1 d . . .
H15A H 0.2318 0.1652 0.1401 0.135 Uiso 1 1 calc R . .
H15B H 0.2333 0.0933 0.0753 0.135 Uiso 1 1 calc R . .
H15C H 0.2395 0.2392 0.0783 0.135 Uiso 1 1 calc R . .
C16 C 0.3337(4) -0.0153(8) 0.1649(5) 0.075(3) Uani 1 1 d . . .
H16A H 0.3715 -0.0391 0.1707 0.112 Uiso 1 1 calc R . .
H16B H 0.3110 -0.0724 0.1351 0.112 Uiso 1 1 calc R . .
H16C H 0.3236 -0.0177 0.2064 0.112 Uiso 1 1 calc R . .
C17 C 0.3512(6) 0.1426(12) 0.0550(5) 0.112(5) Uani 1 1 d . . .
H17A H 0.3480 0.2243 0.0355 0.169 Uiso 1 1 calc R . .
H17B H 0.3306 0.0837 0.0244 0.169 Uiso 1 1 calc R . .
H17C H 0.3891 0.1181 0.0660 0.169 Uiso 1 1 calc R . .
C18 C 0.4822(3) 0.4131(7) 0.3510(5) 0.055(2) Uani 1 1 d . . .
H18A H 0.4933 0.3648 0.3904 0.082 Uiso 1 1 calc R . .
H18B H 0.5132 0.4582 0.3430 0.082 Uiso 1 1 calc R . .
H18C H 0.4683 0.3581 0.3148 0.082 Uiso 1 1 calc R . .
C19 C 0.4561(4) 0.6226(8) 0.4358(5) 0.061(3) Uani 1 1 d . . .
H19A H 0.4700 0.5684 0.4724 0.092 Uiso 1 1 calc R . .
H19B H 0.4273 0.6738 0.4452 0.092 Uiso 1 1 calc R . .
H19C H 0.4852 0.6750 0.4283 0.092 Uiso 1 1 calc R . .
C20 C 0.4167(3) 0.6334(7) 0.2882(4) 0.052(2) Uani 1 1 d . . .
H20A H 0.4476 0.6884 0.2925 0.078 Uiso 1 1 calc R . .
H20B H 0.3842 0.6818 0.2867 0.078 Uiso 1 1 calc R . .
H20C H 0.4125 0.5857 0.2485 0.078 Uiso 1 1 calc R . .
C21 C 0.2021(3) 0.1788(6) 0.3273(3) 0.0345(16) Uani 1 1 d . . .
H21 H 0.1620 0.1840 0.3145 0.041 Uiso 1 1 calc R . .
C22 C 0.2187(3) 0.1966(6) 0.4008(3) 0.0371(18) Uani 1 1 d . . .
H22A H 0.2056 0.2780 0.4109 0.044 Uiso 1 1 calc R . .
H22B H 0.2585 0.1988 0.4134 0.044 Uiso 1 1 calc R . .
C23 C 0.1987(3) 0.0994(7) 0.4438(4) 0.043(2) Uani 1 1 d . . .
H23A H 0.2106 0.0170 0.4334 0.052 Uiso 1 1 calc R . .
H23B H 0.2155 0.1164 0.4895 0.052 Uiso 1 1 calc R . .
C24 C 0.1378(3) 0.0993(8) 0.4347(5) 0.063(3) Uani 1 1 d . . .
H24A H 0.1212 0.0729 0.3903 0.076 Uiso 1 1 calc R . .
H24B H 0.1256 0.1841 0.4400 0.076 Uiso 1 1 calc R . .
C25 C 0.1175(4) 0.0127(11) 0.4833(5) 0.096(4) Uani 1 1 d . . .
H25A H 0.1274 -0.0722 0.4766 0.145 Uiso 1 1 calc R . .
H25B H 0.0783 0.0190 0.4761 0.145 Uiso 1 1 calc R . .
H25C H 0.1340 0.0376 0.5274 0.145 Uiso 1 1 calc R . .
C26 C 0.2182(3) 0.0538(7) 0.3046(4) 0.0425(19) Uani 1 1 d . . .
H26A H 0.1959 -0.0104 0.3185 0.051 Uiso 1 1 calc R . .
H26B H 0.2099 0.0533 0.2570 0.051 Uiso 1 1 calc R . .
C27 C 0.3190(3) 0.0997(6) 0.3277(3) 0.0338(17) Uani 1 1 d . . .
C28 C 0.2952(4) -0.0911(6) 0.3585(4) 0.046(2) Uani 1 1 d . . .
H28 H 0.2740 -0.1594 0.3646 0.055 Uiso 1 1 calc R . .
C29 C 0.3500(4) -0.0826(7) 0.3763(5) 0.047(3) Uani 1 1 d . . .
H29 H 0.3740 -0.1434 0.3980 0.057 Uiso 1 1 calc R . .
C30 C 0.4205(4) 0.0792(8) 0.3679(5) 0.046(3) Uani 1 1 d . . .
H30 H 0.4187 0.1647 0.3506 0.055 Uiso 1 1 calc R . .
C31 C 0.4461(5) 0.0864(10) 0.4405(5) 0.082(4) Uani 1 1 d . . .
H31A H 0.4262 0.1453 0.4607 0.124 Uiso 1 1 calc R . .
H31B H 0.4836 0.1131 0.4470 0.124 Uiso 1 1 calc R . .
H31C H 0.4449 0.0054 0.4599 0.124 Uiso 1 1 calc R . .
C32 C 0.4537(4) 0.0039(9) 0.3316(5) 0.082(3) Uani 1 1 d . . .
H32A H 0.4890 0.0422 0.3357 0.123 Uiso 1 1 calc R . .
H32B H 0.4353 -0.0001 0.2861 0.123 Uiso 1 1 calc R . .
H32C H 0.4584 -0.0792 0.3494 0.123 Uiso 1 1 calc R . .
C33 C 0.1079(4) 0.2978(8) 0.1532(4) 0.044(2) Uani 1 1 d . . .
H33A H 0.0993 0.3523 0.1152 0.053 Uiso 1 1 calc R . .
H33B H 0.1314 0.2325 0.1426 0.053 Uiso 1 1 calc R . .
C34 C 0.1184(3) 0.4757(7) 0.3220(3) 0.0416(19) Uani 1 1 d . . .
H34A H 0.0822 0.5061 0.3004 0.050 Uiso 1 1 calc R . .
H34B H 0.1130 0.3997 0.3450 0.050 Uiso 1 1 calc R . .
C35 C 0.0543(3) 0.1107(8) 0.2274(4) 0.059(2) Uani 1 1 d . . .
H35A H 0.0857 0.0590 0.2276 0.089 Uiso 1 1 calc R . .
H35B H 0.0225 0.0588 0.2241 0.089 Uiso 1 1 calc R . .
H35C H 0.0604 0.1583 0.2673 0.089 Uiso 1 1 calc R . .
C36 C 0.0134(4) 0.1241(8) 0.0814(5) 0.062(3) Uani 1 1 d . . .
H36A H 0.0015 0.1783 0.0443 0.093 Uiso 1 1 calc R . .
H36B H -0.0174 0.0773 0.0888 0.093 Uiso 1 1 calc R . .
H36C H 0.0407 0.0674 0.0729 0.093 Uiso 1 1 calc R . .
C37 C -0.0115(3) 0.3342(7) 0.1652(5) 0.058(3) Uani 1 1 d . . .
H37A H -0.0006 0.3753 0.2068 0.087 Uiso 1 1 calc R . .
H37B H -0.0453 0.2903 0.1628 0.087 Uiso 1 1 calc R . .
H37C H -0.0164 0.3952 0.1307 0.087 Uiso 1 1 calc R . .
C38 C 0.1274(5) 0.5801(10) 0.4614(5) 0.095(4) Uani 1 1 d . . .
H38A H 0.0881 0.5836 0.4533 0.143 Uiso 1 1 calc R . .
H38B H 0.1429 0.6487 0.4892 0.143 Uiso 1 1 calc R . .
H38C H 0.1401 0.5026 0.4827 0.143 Uiso 1 1 calc R . .
C39 C 0.2254(3) 0.5834(7) 0.4035(4) 0.061(2) Uani 1 1 d . . .
H39A H 0.2371 0.5008 0.4182 0.092 Uiso 1 1 calc R . .
H39B H 0.2399 0.6427 0.4374 0.092 Uiso 1 1 calc R . .
H39C H 0.2385 0.6031 0.3650 0.092 Uiso 1 1 calc R . .
C40 C 0.1319(4) 0.7523(7) 0.3513(4) 0.072(3) Uani 1 1 d . . .
H40A H 0.1481 0.7665 0.3146 0.108 Uiso 1 1 calc R . .
H40B H 0.1461 0.8119 0.3852 0.108 Uiso 1 1 calc R . .
H40C H 0.0928 0.7616 0.3376 0.108 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O1 2.239(4) . ?
Y1 O2 2.254(4) . ?
Y1 C14 2.412(9) . ?
Y1 C13 2.420(7) . ?
Y1 C27 2.549(7) . ?
Y2 O2 2.245(4) . ?
Y2 O1 2.250(5) . ?
Y2 C33 2.371(9) . ?
Y2 C34 2.416(7) . ?
Y2 C7 2.552(7) . ?
N1 C7 1.353(8) . ?
N1 C8 1.362(8) . ?
N1 C6 1.467(8) . ?
N2 C7 1.355(8) . ?
N2 C9 1.368(9) . ?
N2 C10 1.482(9) . ?
N3 C27 1.362(8) . ?
N3 C28 1.382(8) . ?
N3 C26 1.474(8) . ?
N4 C27 1.357(8) . ?
N4 C29 1.361(9) . ?
N4 C30 1.474(10) . ?
O1 C1 1.415(7) . ?
O2 C21 1.421(8) . ?
Si1 C13 1.820(7) . ?
Si1 C16 1.859(9) . ?
Si1 C17 1.867(9) . ?
Si1 C15 1.871(8) . ?
Si2 C14 1.835(9) . ?
Si2 C18 1.850(8) . ?
Si2 C20 1.870(7) . ?
Si2 C19 1.897(9) . ?
Si3 C33 1.832(9) . ?
Si3 C36 1.869(9) . ?
Si3 C35 1.874(8) . ?
Si3 C37 1.879(8) . ?
Si4 C34 1.815(7) . ?
Si4 C38 1.834(12) . ?
Si4 C40 1.866(8) . ?
Si4 C39 1.874(8) . ?
C1 C6 1.522(9) . ?
C1 C2 1.528(9) . ?
C2 C3 1.542(9) . ?
C3 C4 1.516(11) . ?
C4 C5 1.464(12) . ?
C8 C9 1.327(12) . ?
C10 C11 1.474(11) . ?
C10 C12 1.516(11) . ?
C21 C26 1.503(9) . ?
C21 C22 1.513(9) . ?
C22 C23 1.533(9) . ?
C23 C24 1.493(10) . ?
C24 C25 1.547(12) . ?
C28 C29 1.340(12) . ?
C30 C32 1.487(11) . ?
C30 C31 1.511(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y1 O2 72.07(15) . . ?
O1 Y1 C14 103.0(2) . . ?
O2 Y1 C14 114.6(2) . . ?
O1 Y1 C13 98.1(2) . . ?
O2 Y1 C13 132.5(2) . . ?
C14 Y1 C13 112.9(3) . . ?
O1 Y1 C27 146.44(19) . . ?
O2 Y1 C27 77.50(19) . . ?
C14 Y1 C27 102.2(3) . . ?
C13 Y1 C27 92.0(2) . . ?
O2 Y2 O1 72.03(14) . . ?
O2 Y2 C33 104.0(2) . . ?
O1 Y2 C33 115.6(2) . . ?
O2 Y2 C34 98.1(2) . . ?
O1 Y2 C34 132.3(2) . . ?
C33 Y2 C34 112.1(3) . . ?
O2 Y2 C7 145.07(19) . . ?
O1 Y2 C7 76.76(19) . . ?
C33 Y2 C7 103.3(3) . . ?
C34 Y2 C7 91.4(2) . . ?
C7 N1 C8 111.8(6) . . ?
C7 N1 C6 124.3(5) . . ?
C8 N1 C6 123.9(6) . . ?
C7 N2 C9 110.5(7) . . ?
C7 N2 C10 124.2(6) . . ?
C9 N2 C10 125.2(7) . . ?
C27 N3 C28 110.9(6) . . ?
C27 N3 C26 124.4(6) . . ?
C28 N3 C26 124.7(6) . . ?
C27 N4 C29 112.0(7) . . ?
C27 N4 C30 123.8(6) . . ?
C29 N4 C30 124.2(7) . . ?
C1 O1 Y1 119.2(4) . . ?
C1 O1 Y2 132.6(4) . . ?
Y1 O1 Y2 108.12(19) . . ?
C21 O2 Y2 119.2(4) . . ?
C21 O2 Y1 132.8(4) . . ?
Y2 O2 Y1 107.77(18) . . ?
C13 Si1 C16 111.0(4) . . ?
C13 Si1 C17 117.2(4) . . ?
C16 Si1 C17 105.6(5) . . ?
C13 Si1 C15 111.7(4) . . ?
C16 Si1 C15 104.3(4) . . ?
C17 Si1 C15 106.1(6) . . ?
C14 Si2 C18 111.0(4) . . ?
C14 Si2 C20 111.1(4) . . ?
C18 Si2 C20 107.4(4) . . ?
C14 Si2 C19 112.6(4) . . ?
C18 Si2 C19 107.6(4) . . ?
C20 Si2 C19 106.9(4) . . ?
C33 Si3 C36 114.4(4) . . ?
C33 Si3 C35 109.6(4) . . ?
C36 Si3 C35 106.5(4) . . ?
C33 Si3 C37 112.2(4) . . ?
C36 Si3 C37 106.4(4) . . ?
C35 Si3 C37 107.3(4) . . ?
C34 Si4 C38 115.6(4) . . ?
C34 Si4 C40 110.4(4) . . ?
C38 Si4 C40 106.9(5) . . ?
C34 Si4 C39 111.8(4) . . ?
C38 Si4 C39 106.8(5) . . ?
C40 Si4 C39 104.7(4) . . ?
O1 C1 C6 110.9(5) . . ?
O1 C1 C2 109.9(5) . . ?
C6 C1 C2 114.0(5) . . ?
C1 C2 C3 114.6(6) . . ?
C4 C3 C2 115.2(6) . . ?
C5 C4 C3 112.4(8) . . ?
N1 C6 C1 113.2(5) . . ?
N1 C7 N2 103.6(6) . . ?
N1 C7 Y2 125.2(5) . . ?
N2 C7 Y2 131.2(5) . . ?
C9 C8 N1 106.4(7) . . ?
C8 C9 N2 107.8(8) . . ?
C11 C10 N2 111.1(7) . . ?
C11 C10 C12 112.5(8) . . ?
N2 C10 C12 110.3(7) . . ?
Si1 C13 Y1 121.7(3) . . ?
Si2 C14 Y1 127.0(4) . . ?
O2 C21 C26 110.6(6) . . ?
O2 C21 C22 110.6(5) . . ?
C26 C21 C22 113.8(6) . . ?
C21 C22 C23 117.5(6) . . ?
C24 C23 C22 112.7(6) . . ?
C23 C24 C25 113.4(8) . . ?
N3 C26 C21 114.4(6) . . ?
N4 C27 N3 103.5(6) . . ?
N4 C27 Y1 132.7(5) . . ?
N3 C27 Y1 123.8(5) . . ?
C29 C28 N3 106.7(7) . . ?
C28 C29 N4 106.9(7) . . ?
N4 C30 C32 111.4(7) . . ?
N4 C30 C31 110.4(8) . . ?
C32 C30 C31 112.6(8) . . ?
Si3 C33 Y2 127.7(4) . . ?
Si4 C34 Y2 120.2(4) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.05
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.079
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4b
_database_code_depnum_ccdc_archive 'CCDC 1054533'
_audit_update_record             
;
2015-06-25 deposited with the CCDC.
2015-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H86 Lu2 N4 O2 Si4'
_chemical_formula_weight         1117.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.5419(7)
_cell_length_b                   17.7218(10)
_cell_length_c                   14.0192(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.3130(10)
_cell_angle_gamma                90.00
_cell_volume                     2752.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9336
_cell_measurement_theta_min      2.3293
_cell_measurement_theta_max      26.0060

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1136
_exptl_absorpt_coefficient_mu    3.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5261
_exptl_absorpt_correction_T_max  0.6080
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9342
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3424
_reflns_number_gt                3197
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+23.7782P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3424
_refine_ls_number_parameters     227
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0592
_refine_ls_wR_factor_ref         0.1331
_refine_ls_wR_factor_gt          0.1322
_refine_ls_goodness_of_fit_ref   1.351
_refine_ls_restrained_S_all      1.348
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.63674(5) 0.96589(2) 0.58118(4) 0.03295(17) Uani 1 1 d . . .
N1 N 0.7573(9) 1.1420(5) 0.6545(7) 0.037(2) Uani 1 1 d . . .
N2 N 0.8966(10) 1.0638(6) 0.7144(8) 0.048(3) Uani 1 1 d . . .
O1 O 0.5493(6) 1.0673(4) 0.5034(5) 0.0306(15) Uani 1 1 d . . .
Si1 Si 0.5911(4) 0.96258(19) 0.8320(3) 0.0511(9) Uani 1 1 d D . .
Si2 Si 0.8107(4) 0.8017(2) 0.5218(3) 0.0563(10) Uani 1 1 d . . .
C1 C 0.6407(17) 0.9117(9) 0.7369(11) 0.068(3) Uani 1 1 d . A .
H1A H 0.5930 0.8659 0.7226 0.082 Uiso 1 1 calc R . .
H1B H 0.7234 0.8962 0.7676 0.082 Uiso 1 1 calc R . .
C2 C 0.7538(13) 0.8983(7) 0.5010(10) 0.051(3) Uani 1 1 d . . .
H2A H 0.7092 0.9000 0.4312 0.062 Uiso 1 1 calc R . .
H2B H 0.8250 0.9291 0.5075 0.062 Uiso 1 1 calc R . .
C3 C 0.713(3) 1.027(2) 0.901(3) 0.068(3) Uani 0.391(13) 1 d PD A 1
H3A H 0.7804 0.9981 0.9392 0.102 Uiso 0.391(13) 1 calc PR A 1
H3B H 0.6833 1.0584 0.9453 0.102 Uiso 0.391(13) 1 calc PR A 1
H3C H 0.7384 1.0586 0.8550 0.102 Uiso 0.391(13) 1 calc PR A 1
C4 C 0.507(4) 0.9041(18) 0.900(3) 0.068(3) Uani 0.391(13) 1 d PD A 1
H4A H 0.4405 0.8799 0.8535 0.102 Uiso 0.391(13) 1 calc PR A 1
H4B H 0.4778 0.9356 0.9439 0.102 Uiso 0.391(13) 1 calc PR A 1
H4C H 0.5603 0.8664 0.9383 0.102 Uiso 0.391(13) 1 calc PR A 1
C5 C 0.479(3) 1.0344(19) 0.764(3) 0.068(3) Uani 0.391(13) 1 d PD A 1
H5A H 0.5115 1.0615 0.7187 0.102 Uiso 0.391(13) 1 calc PR A 1
H5B H 0.4619 1.0690 0.8115 0.102 Uiso 0.391(13) 1 calc PR A 1
H5C H 0.4058 1.0094 0.7287 0.102 Uiso 0.391(13) 1 calc PR A 1
C3I C 0.643(3) 1.0626(10) 0.851(2) 0.068(3) Uani 0.609(13) 1 d PD A 2
H3I1 H 0.7275 1.0651 0.8566 0.102 Uiso 0.609(13) 1 calc PR A 2
H3I2 H 0.6283 1.0817 0.9106 0.102 Uiso 0.609(13) 1 calc PR A 2
H3I3 H 0.5990 1.0924 0.7952 0.102 Uiso 0.609(13) 1 calc PR A 2
C4I C 0.648(3) 0.9160(14) 0.9563(14) 0.068(3) Uani 0.609(13) 1 d PD A 2
H4I1 H 0.6269 0.8634 0.9503 0.102 Uiso 0.609(13) 1 calc PR A 2
H4I2 H 0.6116 0.9395 1.0026 0.102 Uiso 0.609(13) 1 calc PR A 2
H4I3 H 0.7339 0.9211 0.9797 0.102 Uiso 0.609(13) 1 calc PR A 2
C5I C 0.4248(17) 0.9611(14) 0.8164(19) 0.068(3) Uani 0.609(13) 1 d PD A 2
H5I1 H 0.3837 0.9864 0.7559 0.102 Uiso 0.609(13) 1 calc PR A 2
H5I2 H 0.4080 0.9863 0.8717 0.102 Uiso 0.609(13) 1 calc PR A 2
H5I3 H 0.3975 0.9098 0.8138 0.102 Uiso 0.609(13) 1 calc PR A 2
C6 C 0.8776(17) 0.7827(10) 0.6580(13) 0.079(3) Uani 1 1 d . . .
H6A H 0.9321 0.8227 0.6871 0.118 Uiso 1 1 calc R . .
H6B H 0.9206 0.7356 0.6665 0.118 Uiso 1 1 calc R . .
H6C H 0.8142 0.7799 0.6899 0.118 Uiso 1 1 calc R . .
C7 C 0.6887(17) 0.7325(10) 0.4743(14) 0.079(3) Uani 1 1 d . . .
H7A H 0.6391 0.7297 0.5189 0.118 Uiso 1 1 calc R . .
H7B H 0.7231 0.6838 0.4695 0.118 Uiso 1 1 calc R . .
H7C H 0.6403 0.7480 0.4098 0.118 Uiso 1 1 calc R . .
C8 C 0.9320(17) 0.7792(10) 0.4610(13) 0.079(3) Uani 1 1 d . . .
H8A H 0.9000 0.7835 0.3902 0.118 Uiso 1 1 calc R . .
H8B H 0.9603 0.7286 0.4777 0.118 Uiso 1 1 calc R . .
H8C H 0.9979 0.8138 0.4839 0.118 Uiso 1 1 calc R . .
C9 C 0.7812(10) 1.0667(7) 0.6586(9) 0.037(2) Uani 1 1 d . . .
C10 C 0.8544(13) 1.1824(8) 0.7091(11) 0.056(4) Uani 1 1 d . . .
H10 H 0.8570 1.2343 0.7190 0.068 Uiso 1 1 calc R . .
C11 C 0.9457(13) 1.1336(8) 0.7462(12) 0.060(4) Uani 1 1 d . . .
H11 H 1.0238 1.1444 0.7844 0.072 Uiso 1 1 calc R . .
C12 C 0.9695(14) 0.9941(9) 0.7382(12) 0.064(4) Uani 1 1 d . . .
H12 H 0.9147 0.9525 0.7100 0.076 Uiso 1 1 calc R . .
C13 C 1.0673(16) 0.9932(11) 0.684(2) 0.105(8) Uani 1 1 d . . .
H13A H 1.0311 1.0003 0.6144 0.158 Uiso 1 1 calc R . .
H13B H 1.1087 0.9457 0.6953 0.158 Uiso 1 1 calc R . .
H13C H 1.1238 1.0332 0.7093 0.158 Uiso 1 1 calc R . .
C14 C 1.012(3) 0.9801(14) 0.8503(18) 0.125(9) Uani 1 1 d . . .
H14A H 1.0620 1.0213 0.8822 0.188 Uiso 1 1 calc R . .
H14B H 1.0577 0.9341 0.8632 0.188 Uiso 1 1 calc R . .
H14C H 0.9434 0.9761 0.8758 0.188 Uiso 1 1 calc R . .
C15 C 0.6412(12) 1.1748(6) 0.6018(9) 0.040(3) Uani 1 1 d . . .
H15A H 0.6507 1.2289 0.5967 0.049 Uiso 1 1 calc R . .
H15B H 0.5843 1.1661 0.6400 0.049 Uiso 1 1 calc R . .
C16 C 0.5897(9) 1.1420(6) 0.4974(8) 0.031(2) Uani 1 1 d . . .
H16 H 0.5180 1.1720 0.4653 0.038 Uiso 1 1 calc R . .
C17 C 0.6713(12) 1.1464(7) 0.4311(9) 0.043(3) Uani 1 1 d . . .
H17A H 0.6312 1.1229 0.3680 0.051 Uiso 1 1 calc R . .
H17B H 0.7439 1.1176 0.4611 0.051 Uiso 1 1 calc R . .
C18 C 0.7077(12) 1.2267(7) 0.4115(11) 0.053(3) Uani 1 1 d . . .
H18A H 0.6367 1.2587 0.3962 0.064 Uiso 1 1 calc R . .
H18B H 0.7642 1.2461 0.4714 0.064 Uiso 1 1 calc R . .
C19 C 0.7649(17) 1.2307(9) 0.3271(11) 0.071(5) Uani 1 1 d . . .
H19A H 0.7071 1.2130 0.2668 0.085 Uiso 1 1 calc R . .
H19B H 0.8339 1.1971 0.3413 0.085 Uiso 1 1 calc R . .
C20 C 0.8062(15) 1.3101(10) 0.3092(13) 0.082(6) Uani 1 1 d . . .
H20A H 0.8644 1.3278 0.3682 0.123 Uiso 1 1 calc R . .
H20B H 0.7379 1.3435 0.2929 0.123 Uiso 1 1 calc R . .
H20C H 0.8422 1.3089 0.2553 0.123 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Lu1 O1 2.195(7) . ?
Lu1 O1 2.221(7) 3_676 ?
Lu1 C2 2.319(12) . ?
Lu1 C1 2.373(14) . ?
Lu1 C9 2.477(12) . ?
Lu1 Lu1 3.5455(11) 3_676 ?
N1 C9 1.360(14) . ?
N1 C10 1.369(17) . ?
N1 C15 1.456(17) . ?
N2 C9 1.343(16) . ?
N2 C11 1.380(17) . ?
N2 C12 1.479(19) . ?
O1 C16 1.415(12) . ?
O1 Lu1 2.221(7) 3_676 ?
Si1 C1 1.830(13) . ?
Si1 C4 1.855(18) . ?
Si1 C3 1.863(19) . ?
Si1 C3I 1.865(17) . ?
Si1 C5I 1.869(18) . ?
Si1 C5 1.871(19) . ?
Si1 C4I 1.873(17) . ?
Si2 C2 1.827(14) . ?
Si2 C7 1.85(2) . ?
Si2 C8 1.876(16) . ?
Si2 C6 1.878(18) . ?
C10 C11 1.35(2) . ?
C12 C13 1.52(2) . ?
C12 C14 1.53(3) . ?
C15 C16 1.531(16) . ?
C16 C17 1.500(14) . ?
C17 C18 1.530(16) . ?
C18 C19 1.510(18) . ?
C19 C20 1.53(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Lu1 O1 73.2(3) . 3_676 ?
O1 Lu1 C2 115.6(4) . . ?
O1 Lu1 C2 102.2(4) 3_676 . ?
O1 Lu1 C1 132.5(4) . . ?
O1 Lu1 C1 98.6(5) 3_676 . ?
C2 Lu1 C1 111.9(5) . . ?
O1 Lu1 C9 77.7(3) . . ?
O1 Lu1 C9 148.8(3) 3_676 . ?
C2 Lu1 C9 100.0(4) . . ?
C1 Lu1 C9 93.0(5) . . ?
O1 Lu1 Lu1 36.84(19) . 3_676 ?
O1 Lu1 Lu1 36.33(17) 3_676 3_676 ?
C2 Lu1 Lu1 113.6(4) . 3_676 ?
C1 Lu1 Lu1 120.8(4) . 3_676 ?
C9 Lu1 Lu1 113.8(3) . 3_676 ?
C9 N1 C10 111.4(11) . . ?
C9 N1 C15 124.1(10) . . ?
C10 N1 C15 124.5(10) . . ?
C9 N2 C11 113.8(11) . . ?
C9 N2 C12 124.8(12) . . ?
C11 N2 C12 121.3(12) . . ?
C16 O1 Lu1 133.1(6) . . ?
C16 O1 Lu1 120.1(6) . 3_676 ?
Lu1 O1 Lu1 106.8(3) . 3_676 ?
C1 Si1 C4 114.5(13) . . ?
C1 Si1 C3 109.7(13) . . ?
C4 Si1 C3 120.2(18) . . ?
C1 Si1 C3I 114.7(9) . . ?
C4 Si1 C3I 130.6(14) . . ?
C3 Si1 C3I 34.6(15) . . ?
C1 Si1 C5I 115.4(10) . . ?
C4 Si1 C5I 52.1(17) . . ?
C3 Si1 C5I 132.1(14) . . ?
C3I Si1 C5I 107.9(13) . . ?
C1 Si1 C5 106.3(12) . . ?
C4 Si1 C5 105(2) . . ?
C3 Si1 C5 99.2(19) . . ?
C3I Si1 C5 64.8(17) . . ?
C5I Si1 C5 53.8(15) . . ?
C1 Si1 C4I 111.2(9) . . ?
C4 Si1 C4I 51.0(17) . . ?
C3 Si1 C4I 76.7(16) . . ?
C3I Si1 C4I 105.8(13) . . ?
C5I Si1 C4I 100.4(12) . . ?
C5 Si1 C4I 141.4(13) . . ?
C2 Si2 C7 111.2(7) . . ?
C2 Si2 C8 114.0(7) . . ?
C7 Si2 C8 106.6(8) . . ?
C2 Si2 C6 111.0(7) . . ?
C7 Si2 C6 107.6(9) . . ?
C8 Si2 C6 106.1(8) . . ?
Si1 C1 Lu1 122.8(8) . . ?
Si2 C2 Lu1 129.7(6) . . ?
N2 C9 N1 102.6(11) . . ?
N2 C9 Lu1 131.6(9) . . ?
N1 C9 Lu1 125.8(8) . . ?
C11 C10 N1 107.9(11) . . ?
C10 C11 N2 104.1(13) . . ?
N2 C12 C13 110.5(13) . . ?
N2 C12 C14 111.5(15) . . ?
C13 C12 C14 116.0(18) . . ?
N1 C15 C16 112.9(9) . . ?
O1 C16 C17 111.1(8) . . ?
O1 C16 C15 110.1(8) . . ?
C17 C16 C15 115.5(9) . . ?
C16 C17 C18 114.3(10) . . ?
C19 C18 C17 112.8(12) . . ?
C18 C19 C20 113.4(14) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.385
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.117
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3b
_database_code_depnum_ccdc_archive 'CCDC 1054534'
_audit_update_record             
;
2015-06-25 deposited with the CCDC.
2015-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H78 Lu2 N4 O2 Si4'
_chemical_formula_weight         1061.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.5311(7)
_cell_length_b                   11.8604(7)
_cell_length_c                   19.0343(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.1820(10)
_cell_angle_gamma                90.00
_cell_volume                     2500.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9969
_cell_measurement_theta_min      2.2282
_cell_measurement_theta_max      25.9932

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1072
_exptl_absorpt_coefficient_mu    4.052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4979
_exptl_absorpt_correction_T_max  0.5817
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13695
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         25.99
_reflns_number_total             4906
_reflns_number_gt                4621
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0251P)²+0.8130P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4906
_refine_ls_number_parameters     225
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0180
_refine_ls_R_factor_gt           0.0167
_refine_ls_wR_factor_ref         0.0438
_refine_ls_wR_factor_gt          0.0430
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6016(2) -0.0373(2) 0.10443(17) 0.0476(6) Uani 1 1 d . . .
H1A H 0.6494 -0.0975 0.0934 0.071 Uiso 1 1 calc R . .
H1B H 0.5188 -0.0473 0.0769 0.071 Uiso 1 1 calc R . .
H1C H 0.6076 -0.0379 0.1558 0.071 Uiso 1 1 calc R . .
C2 C 0.73956(19) 0.08135(18) 0.05552(12) 0.0310(5) Uani 1 1 d . . .
C3 C 0.5933(2) 0.1722(2) 0.09103(13) 0.0403(5) Uani 1 1 d . . .
H3 H 0.5272 0.1849 0.1090 0.048 Uiso 1 1 calc R . .
C4 C 0.6556(2) 0.2507(2) 0.06609(13) 0.0376(5) Uani 1 1 d . . .
H4 H 0.6418 0.3280 0.0638 0.045 Uiso 1 1 calc R . .
C5 C 0.83353(19) 0.24982(18) 0.01450(12) 0.0312(5) Uani 1 1 d . . .
H5A H 0.9079 0.2592 0.0533 0.037 Uiso 1 1 calc R . .
H5B H 0.8037 0.3244 -0.0023 0.037 Uiso 1 1 calc R . .
C6 C 0.86120(18) 0.18689(16) -0.04842(11) 0.0276(4) Uani 1 1 d . . .
H6 H 0.9114 0.2370 -0.0686 0.033 Uiso 1 1 calc R . .
C7 C 0.75090(19) 0.15699(18) -0.11132(12) 0.0312(5) Uani 1 1 d . . .
H7A H 0.7781 0.1252 -0.1510 0.037 Uiso 1 1 calc R . .
H7B H 0.7049 0.0994 -0.0948 0.037 Uiso 1 1 calc R . .
C8 C 0.6680(2) 0.2567(2) -0.14068(13) 0.0372(5) Uani 1 1 d . . .
H8A H 0.6278 0.2787 -0.1043 0.045 Uiso 1 1 calc R . .
H8B H 0.7167 0.3199 -0.1480 0.045 Uiso 1 1 calc R . .
C9 C 0.5732(2) 0.2319(2) -0.21212(14) 0.0483(6) Uani 1 1 d . . .
H9A H 0.5289 0.1647 -0.2062 0.058 Uiso 1 1 calc R . .
H9B H 0.6131 0.2166 -0.2497 0.058 Uiso 1 1 calc R . .
C10 C 0.4844(3) 0.3290(3) -0.23710(16) 0.0678(9) Uani 1 1 d . . .
H10A H 0.4419 0.3424 -0.2011 0.102 Uiso 1 1 calc R . .
H10B H 0.4277 0.3099 -0.2829 0.102 Uiso 1 1 calc R . .
H10C H 0.5277 0.3958 -0.2430 0.102 Uiso 1 1 calc R . .
C11 C 0.7501(2) -0.18231(18) -0.04242(13) 0.0362(5) Uani 1 1 d . . .
H11A H 0.6715 -0.1468 -0.0516 0.043 Uiso 1 1 calc R . .
H11B H 0.7705 -0.1810 -0.0885 0.043 Uiso 1 1 calc R . .
C12 C 0.9343(2) -0.1191(2) 0.15865(12) 0.0376(5) Uani 1 1 d . . .
H12A H 0.8613 -0.1498 0.1669 0.045 Uiso 1 1 calc R . .
H12B H 0.9915 -0.1808 0.1645 0.045 Uiso 1 1 calc R . .
C13 C 0.8752(3) -0.4062(3) -0.0026(2) 0.0720(10) Uani 1 1 d . . .
H13A H 0.9120 -0.3935 -0.0414 0.108 Uiso 1 1 calc R . .
H13B H 0.8625 -0.4856 0.0018 0.108 Uiso 1 1 calc R . .
H13C H 0.9273 -0.3782 0.0425 0.108 Uiso 1 1 calc R . .
C14 C 0.6234(3) -0.4111(2) -0.10153(19) 0.0606(8) Uani 1 1 d . . .
H14A H 0.5458 -0.3750 -0.1156 0.091 Uiso 1 1 calc R . .
H14B H 0.6144 -0.4870 -0.0863 0.091 Uiso 1 1 calc R . .
H14C H 0.6569 -0.4123 -0.1424 0.091 Uiso 1 1 calc R . .
C15 C 0.6637(3) -0.3478(3) 0.05632(17) 0.0589(8) Uani 1 1 d . . .
H15A H 0.7205 -0.3191 0.0996 0.088 Uiso 1 1 calc R . .
H15B H 0.6490 -0.4261 0.0630 0.088 Uiso 1 1 calc R . .
H15C H 0.5894 -0.3066 0.0474 0.088 Uiso 1 1 calc R . .
C16 C 1.1100(4) -0.0820(3) 0.31254(18) 0.0834(12) Uani 1 1 d . . .
H16A H 1.0698 -0.1349 0.3359 0.125 Uiso 1 1 calc R . .
H16B H 1.1468 -0.0240 0.3467 0.125 Uiso 1 1 calc R . .
H16C H 1.1710 -0.1203 0.2961 0.125 Uiso 1 1 calc R . .
C17 C 1.0799(3) 0.1000(3) 0.19914(18) 0.0647(8) Uani 1 1 d . . .
H17A H 1.1484 0.0693 0.1864 0.097 Uiso 1 1 calc R . .
H17B H 1.1067 0.1548 0.2373 0.097 Uiso 1 1 calc R . .
H17C H 1.0267 0.1354 0.1570 0.097 Uiso 1 1 calc R . .
C18 C 0.8757(3) 0.0528(3) 0.2648(2) 0.0840(13) Uani 1 1 d . . .
H18A H 0.8211 0.0918 0.2248 0.126 Uiso 1 1 calc R . .
H18B H 0.9116 0.1056 0.3028 0.126 Uiso 1 1 calc R . .
H18C H 0.8322 -0.0034 0.2835 0.126 Uiso 1 1 calc R . .
Lu Lu 0.886848(7) -0.059878(7) 0.035809(4) 0.02373(4) Uani 1 1 d . . .
N1 N 0.64525(17) 0.06935(14) 0.08515(11) 0.0319(4) Uani 1 1 d . . .
N2 N 0.74462(15) 0.19354(14) 0.04450(10) 0.0292(4) Uani 1 1 d . . .
O O 0.93203(12) 0.08917(12) -0.02204(8) 0.0273(3) Uani 1 1 d . . .
Si1 Si 0.99698(6) -0.01674(6) 0.23189(4) 0.04149(15) Uani 1 1 d . . .
Si2 Si 0.72710(6) -0.33114(5) -0.02375(4) 0.03976(15) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.446(3) . ?
C2 N2 1.351(3) . ?
C2 N1 1.365(3) . ?
C2 Lu 2.487(2) . ?
C3 C4 1.341(3) . ?
C3 N1 1.377(3) . ?
C4 N2 1.385(3) . ?
C5 N2 1.466(3) . ?
C5 C6 1.519(3) . ?
C6 O 1.426(2) . ?
C6 C7 1.526(3) . ?
C7 C8 1.525(3) . ?
C8 C9 1.517(3) . ?
C9 C10 1.527(4) . ?
C11 Si2 1.834(2) . ?
C11 Lu 2.346(2) . ?
C12 Si1 1.838(2) . ?
C12 Lu 2.355(2) . ?
C13 Si2 1.868(3) . ?
C14 Si2 1.880(3) . ?
C15 Si2 1.875(3) . ?
C16 Si1 1.881(3) . ?
C17 Si1 1.885(3) . ?
C18 Si1 1.875(3) . ?
Lu O 2.2038(13) 3_755 ?
Lu O 2.2200(14) . ?
Lu Lu 3.5592(2) 3_755 ?
O Lu 2.2038(13) 3_755 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C2 N1 103.94(18) . . ?
N2 C2 Lu 125.38(14) . . ?
N1 C2 Lu 130.41(15) . . ?
C4 C3 N1 107.33(19) . . ?
C3 C4 N2 106.3(2) . . ?
N2 C5 C6 114.01(17) . . ?
O C6 C5 110.32(16) . . ?
O C6 C7 110.97(16) . . ?
C5 C6 C7 114.87(17) . . ?
C8 C7 C6 114.05(18) . . ?
C9 C8 C7 113.5(2) . . ?
C8 C9 C10 112.7(2) . . ?
Si2 C11 Lu 125.48(12) . . ?
Si1 C12 Lu 119.30(11) . . ?
O Lu O 72.86(6) 3_755 . ?
O Lu C11 108.58(7) 3_755 . ?
O Lu C11 112.78(7) . . ?
O Lu C12 96.04(7) 3_755 . ?
O Lu C12 135.09(7) . . ?
C11 Lu C12 112.00(8) . . ?
O Lu C2 146.48(6) 3_755 . ?
O Lu C2 78.64(6) . . ?
C11 Lu C2 98.40(8) . . ?
C12 Lu C2 91.77(8) . . ?
O Lu Lu 36.59(4) 3_755 3_755 ?
O Lu Lu 36.28(3) . 3_755 ?
C11 Lu Lu 116.03(6) . 3_755 ?
C12 Lu Lu 120.45(6) . 3_755 ?
C2 Lu Lu 113.17(5) . 3_755 ?
C2 N1 C3 110.85(19) . . ?
C2 N1 C1 124.76(19) . . ?
C3 N1 C1 124.3(2) . . ?
C2 N2 C4 111.62(18) . . ?
C2 N2 C5 125.05(17) . . ?
C4 N2 C5 123.33(18) . . ?
C6 O Lu 123.71(12) . 3_755 ?
C6 O Lu 129.14(12) . . ?
Lu O Lu 107.14(6) 3_755 . ?
C12 Si1 C18 111.82(14) . . ?
C12 Si1 C16 112.56(14) . . ?
C18 Si1 C16 108.68(19) . . ?
C12 Si1 C17 111.27(13) . . ?
C18 Si1 C17 106.34(16) . . ?
C16 Si1 C17 105.80(17) . . ?
C11 Si2 C13 109.13(12) . . ?
C11 Si2 C15 111.63(13) . . ?
C13 Si2 C15 108.37(17) . . ?
C11 Si2 C14 115.31(13) . . ?
C13 Si2 C14 105.76(16) . . ?
C15 Si2 C14 106.29(14) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.085
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 1054535'
_audit_update_record             
;
2015-06-25 deposited with the CCDC.
2015-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H90 N4 O2 Si4 Y2'
_chemical_formula_weight         1045.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.3583(13)
_cell_length_b                   14.9883(15)
_cell_length_c                   14.5687(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.521(2)
_cell_angle_gamma                90.00
_cell_volume                     2915.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112
_exptl_absorpt_coefficient_mu    2.098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6790
_exptl_absorpt_correction_T_max  0.7437
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16164
_diffrn_reflns_av_R_equivalents  0.0888
_diffrn_reflns_av_unetI/netI     0.1138
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         26.01
_reflns_number_total             5696
_reflns_number_gt                3491
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0348P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5696
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1068
_refine_ls_wR_factor_gt          0.0908
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_restrained_S_all      0.958
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7583(3) 0.4357(3) 0.4569(3) 0.0276(10) Uani 1 1 d . . .
C2 C 0.9026(3) 0.3888(3) 0.3930(3) 0.0311(11) Uani 1 1 d . . .
C3 C 0.9939(3) 0.3499(3) 0.3719(3) 0.0404(13) Uani 1 1 d . . .
H3 H 1.0305 0.3170 0.4153 0.048 Uiso 1 1 calc R . .
C4 C 1.0281(4) 0.3621(3) 0.2843(4) 0.0508(15) Uani 1 1 d . . .
H4 H 1.0890 0.3370 0.2685 0.061 Uiso 1 1 calc R . .
C5 C 0.9744(4) 0.4105(3) 0.2196(4) 0.0481(14) Uani 1 1 d . . .
H5 H 0.9996 0.4166 0.1611 0.058 Uiso 1 1 calc R . .
C6 C 0.8843(3) 0.4503(3) 0.2389(3) 0.0384(12) Uani 1 1 d . . .
H6 H 0.8488 0.4838 0.1952 0.046 Uiso 1 1 calc R . .
C7 C 0.8491(3) 0.4379(3) 0.3269(3) 0.0309(10) Uani 1 1 d . . .
C8 C 0.8725(3) 0.3511(3) 0.5619(3) 0.0317(11) Uani 1 1 d . . .
H8 H 0.8163 0.3622 0.6023 0.038 Uiso 1 1 calc R . .
C9 C 0.8868(3) 0.2504(3) 0.5580(3) 0.0470(14) Uani 1 1 d . . .
H9A H 0.8276 0.2232 0.5318 0.070 Uiso 1 1 calc R . .
H9B H 0.8989 0.2278 0.6189 0.070 Uiso 1 1 calc R . .
H9C H 0.9430 0.2368 0.5207 0.070 Uiso 1 1 calc R . .
C10 C 0.9630(3) 0.3994(3) 0.6039(3) 0.0487(14) Uani 1 1 d . . .
H10A H 1.0200 0.3898 0.5664 0.073 Uiso 1 1 calc R . .
H10B H 0.9768 0.3768 0.6645 0.073 Uiso 1 1 calc R . .
H10C H 0.9491 0.4622 0.6071 0.073 Uiso 1 1 calc R . .
C11 C 0.6850(3) 0.5206(3) 0.3222(3) 0.0285(11) Uani 1 1 d . . .
H11A H 0.6373 0.4807 0.2919 0.034 Uiso 1 1 calc R . .
H11B H 0.7164 0.5555 0.2749 0.034 Uiso 1 1 calc R . .
C12 C 0.6277(3) 0.5836(3) 0.3834(3) 0.0287(11) Uani 1 1 d . . .
H12 H 0.5840 0.6191 0.3426 0.034 Uiso 1 1 calc R . .
C13 C 0.6922(3) 0.6493(3) 0.4370(3) 0.0319(11) Uani 1 1 d . . .
H13A H 0.7383 0.6162 0.4767 0.038 Uiso 1 1 calc R . .
H13B H 0.6495 0.6843 0.4761 0.038 Uiso 1 1 calc R . .
C14 C 0.7521(3) 0.7126(3) 0.3786(3) 0.0333(11) Uani 1 1 d . . .
H14A H 0.8050 0.6793 0.3497 0.040 Uiso 1 1 calc R . .
H14B H 0.7086 0.7365 0.3303 0.040 Uiso 1 1 calc R . .
C15 C 0.7980(3) 0.7888(3) 0.4321(3) 0.0438(13) Uani 1 1 d . . .
H15A H 0.8418 0.7648 0.4802 0.053 Uiso 1 1 calc R . .
H15B H 0.7452 0.8219 0.4612 0.053 Uiso 1 1 calc R . .
C16 C 0.8578(4) 0.8524(3) 0.3733(3) 0.0535(15) Uani 1 1 d . . .
H16A H 0.9117 0.8205 0.3458 0.080 Uiso 1 1 calc R . .
H16B H 0.8846 0.8996 0.4110 0.080 Uiso 1 1 calc R . .
H16C H 0.8148 0.8772 0.3260 0.080 Uiso 1 1 calc R . .
C17 C 0.5935(3) 0.2783(3) 0.5504(3) 0.0313(11) Uani 1 1 d . . .
H17A H 0.6558 0.2552 0.5767 0.038 Uiso 1 1 calc R . .
H17B H 0.5405 0.2599 0.5906 0.038 Uiso 1 1 calc R . .
C18 C 0.6745(3) 0.4963(3) 0.6944(3) 0.0424(13) Uani 1 1 d . . .
H18A H 0.7434 0.5104 0.6809 0.051 Uiso 1 1 calc R . .
H18B H 0.6414 0.5529 0.7045 0.051 Uiso 1 1 calc R . .
C19 C 0.4986(4) 0.1174(3) 0.4449(3) 0.0506(14) Uani 1 1 d . . .
H19A H 0.5366 0.0736 0.4790 0.076 Uiso 1 1 calc R . .
H19B H 0.4851 0.0957 0.3838 0.076 Uiso 1 1 calc R . .
H19C H 0.4366 0.1283 0.4747 0.076 Uiso 1 1 calc R . .
C20 C 0.6905(3) 0.1939(3) 0.3810(3) 0.0498(14) Uani 1 1 d . . .
H20A H 0.7292 0.2470 0.3721 0.075 Uiso 1 1 calc R . .
H20B H 0.6748 0.1671 0.3225 0.075 Uiso 1 1 calc R . .
H20C H 0.7284 0.1525 0.4183 0.075 Uiso 1 1 calc R . .
C21 C 0.5007(3) 0.2981(3) 0.3584(3) 0.0413(13) Uani 1 1 d . . .
H21A H 0.4378 0.3140 0.3844 0.062 Uiso 1 1 calc R . .
H21B H 0.4888 0.2678 0.3011 0.062 Uiso 1 1 calc R . .
H21C H 0.5391 0.3512 0.3480 0.062 Uiso 1 1 calc R . .
C22 C 0.7500(4) 0.3338(3) 0.7979(3) 0.0481(14) Uani 1 1 d . . .
H22A H 0.7188 0.2968 0.7516 0.072 Uiso 1 1 calc R . .
H22B H 0.7498 0.3035 0.8559 0.072 Uiso 1 1 calc R . .
H22C H 0.8178 0.3463 0.7816 0.072 Uiso 1 1 calc R . .
C23 C 0.5491(4) 0.4131(4) 0.8436(4) 0.0647(17) Uani 1 1 d . . .
H23A H 0.5096 0.4665 0.8444 0.097 Uiso 1 1 calc R . .
H23B H 0.5522 0.3875 0.9041 0.097 Uiso 1 1 calc R . .
H23C H 0.5190 0.3711 0.8014 0.097 Uiso 1 1 calc R . .
C24 C 0.7389(4) 0.5073(4) 0.9013(3) 0.0605(16) Uani 1 1 d . . .
H24A H 0.8054 0.5239 0.8848 0.091 Uiso 1 1 calc R . .
H24B H 0.7418 0.4723 0.9565 0.091 Uiso 1 1 calc R . .
H24C H 0.7000 0.5601 0.9114 0.091 Uiso 1 1 calc R . .
N1 N 0.8443(3) 0.3895(2) 0.4712(2) 0.0300(9) Uani 1 1 d . . .
N2 N 0.7623(2) 0.4664(2) 0.3691(2) 0.0261(9) Uani 1 1 d . . .
O O 0.56364(19) 0.53605(18) 0.44293(18) 0.0283(7) Uani 1 1 d . . .
Si1 Si 0.57160(9) 0.22306(9) 0.43940(9) 0.0321(3) Uani 1 1 d . . .
Si2 Si 0.67925(10) 0.44053(10) 0.80655(9) 0.0392(3) Uani 1 1 d . . .
Y Y 0.60254(3) 0.43893(3) 0.55517(3) 0.02562(13) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.354(5) . ?
C1 N2 1.362(5) . ?
C1 Y 2.557(4) . ?
C2 C7 1.393(6) . ?
C2 C3 1.394(6) . ?
C2 N1 1.398(5) . ?
C3 C4 1.379(6) . ?
C4 C5 1.376(6) . ?
C5 C6 1.379(6) . ?
C6 C7 1.389(5) . ?
C7 N2 1.394(5) . ?
C8 N1 1.479(5) . ?
C8 C9 1.523(6) . ?
C8 C10 1.523(6) . ?
C11 N2 1.468(5) . ?
C11 C12 1.520(5) . ?
C12 O 1.426(4) . ?
C12 C13 1.512(5) . ?
C13 C14 1.517(5) . ?
C14 C15 1.504(6) . ?
C15 C16 1.522(6) . ?
C17 Si1 1.834(4) . ?
C17 Y 2.412(4) . ?
C18 Si2 1.834(5) . ?
C18 Y 2.382(4) . ?
C19 Si1 1.863(5) . ?
C20 Si1 1.874(4) . ?
C21 Si1 1.871(4) . ?
C22 Si2 1.863(5) . ?
C23 Si2 1.880(5) . ?
C24 Si2 1.867(5) . ?
O Y 2.240(3) . ?
O Y 2.252(3) 3_666 ?
Y O 2.252(3) 3_666 ?
Y Y 3.6342(9) 3_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 105.3(3) . . ?
N1 C1 Y 128.6(3) . . ?
N2 C1 Y 124.9(3) . . ?
C7 C2 C3 120.3(4) . . ?
C7 C2 N1 105.9(4) . . ?
C3 C2 N1 133.9(4) . . ?
C4 C3 C2 117.5(4) . . ?
C5 C4 C3 121.6(5) . . ?
C4 C5 C6 122.1(5) . . ?
C5 C6 C7 116.7(4) . . ?
C6 C7 C2 121.9(4) . . ?
C6 C7 N2 132.1(4) . . ?
C2 C7 N2 106.0(4) . . ?
N1 C8 C9 112.4(4) . . ?
N1 C8 C10 110.8(4) . . ?
C9 C8 C10 112.8(4) . . ?
N2 C11 C12 115.4(3) . . ?
O C12 C13 110.8(3) . . ?
O C12 C11 111.4(3) . . ?
C13 C12 C11 114.8(3) . . ?
C12 C13 C14 114.8(4) . . ?
C15 C14 C13 113.5(4) . . ?
C14 C15 C16 113.4(4) . . ?
Si1 C17 Y 118.8(2) . . ?
Si2 C18 Y 126.7(2) . . ?
C1 N1 C2 111.5(4) . . ?
C1 N1 C8 122.1(3) . . ?
C2 N1 C8 126.2(4) . . ?
C1 N2 C7 111.3(4) . . ?
C1 N2 C11 125.4(3) . . ?
C7 N2 C11 123.3(4) . . ?
C12 O Y 129.6(2) . . ?
C12 O Y 122.1(2) . 3_666 ?
Y O Y 107.99(10) . 3_666 ?
C17 Si1 C19 114.7(2) . . ?
C17 Si1 C21 110.6(2) . . ?
C19 Si1 C21 106.4(2) . . ?
C17 Si1 C20 112.9(2) . . ?
C19 Si1 C20 105.8(2) . . ?
C21 Si1 C20 106.0(2) . . ?
C18 Si2 C22 109.6(2) . . ?
C18 Si2 C24 114.7(2) . . ?
C22 Si2 C24 107.7(2) . . ?
C18 Si2 C23 110.2(2) . . ?
C22 Si2 C23 107.8(2) . . ?
C24 Si2 C23 106.5(2) . . ?
O Y O 72.01(11) . 3_666 ?
O Y C18 117.90(14) . . ?
O Y C18 107.75(13) 3_666 . ?
O Y C17 128.13(12) . . ?
O Y C17 96.78(12) 3_666 . ?
C18 Y C17 113.78(15) . . ?
O Y C1 77.28(12) . . ?
O Y C1 145.77(12) 3_666 . ?
C18 Y C1 99.67(15) . . ?
C17 Y C1 90.34(14) . . ?
O Y Y 36.12(7) . 3_666 ?
O Y Y 35.89(7) 3_666 3_666 ?
C18 Y Y 118.51(11) . 3_666 ?
C17 Y Y 116.98(10) . 3_666 ?
C1 Y Y 112.13(10) . 3_666 ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        26.01
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.083
